Optimization of Fully Inorganic Pb‐Sn Gradient Perovskite Solar Cells Using Solar Cell Capacitance Simulator

Abstract Fully inorganic Pb‐Sn perovskite solar cells exhibit excellent photovoltaic conversion efficiency and stability, positioning them as strong competitors to conventional organic–inorganic hybrid perovskite solar cells. By introducing a gradient distribution of Pb and Sn in the perovskite absorber layer, the energy band structure can be optimized and a built‐in electric field can be created within the absorber layer, affecting carrier transport and separation. In this paper, a new structural perovskite solar cell model of F‐doped Tin Oxide/hole transport layer/all inorganic Pb‐Sn gradient perovskite/electron transport layer/MoS 2 /Ag is proposed, and the structure is optimized and simulated by Solar Cell Capacitance Simulator. First the effects of gradient distribution, doping density, and defect density of the absorber layer are analyzed on the device, and then introduced the 2D material MoS 2 as the interface layer. The device performance can be improved by tuning the energy band structure when inserting a 10 nm MoS 2 layer, and an energy conversion efficiency of 21.06% is obtained. Finally, the effects of interface defects and different transmission layer materials on the device are considered, and the final optimized device performance parameters are V OC = 0.75V, J SC = 32.1 mA cm −2 , FF = 75.05%, PCE = 17.94%.